((R)-1-Benzyl-piperidin-3-yl)-methyl-amine , CAS No.1354011-07-6

CAS: 1354011-07-6 Cat. No.: R1289173 Molecular Weight: 204.317 EC Number: 173-513-1 PubChem CID: 59418231

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNC1CCCN(C1)CC2=CC=CC=C2
• IUPAC Name: (3R)-1-benzyl-N-methylpiperidin-3-amine
• InChIKey: XYFAEHZVQWTOPH-CYBMUJFWSA-N
• INCHI: 1S/C13H20N2/c1-14-13-8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-/m1/s1
• Isomeric SMILES: CN[C@@H]1CCCN(C1)CC2=CC=CC=C2
• PubChem CID: 59418231
• Molecular Weight: 204.317

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Aminopiperidines Trialkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aralkylamine - 3-aminopiperidine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 209-211°C
• Molecular Weight: 204.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.163 Da
• Monoisotopic Mass: 204.163 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1